N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide

C12H20BrN3O2S — CID 115456592

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCC2(CBr)CC2)nc1C
InChIInChI=1S/C12H20BrN3O2S/c1-3-6-16-7-11(15-10(16)2)19(17,18)14-9-12(8-13)4-5-12/h7,14H,3-6,8-9H2,1-2H3
InChIKeyFXGRCJXGSSUAJF-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.05
Rot. Bonds7

About N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide (PubChem CID 115456592) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
PubChem CID115456592
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCC2(CBr)CC2)nc1C
InChIInChI=1S/C12H20BrN3O2S/c1-3-6-16-7-11(15-10(16)2)19(17,18)14-9-12(8-13)4-5-12/h7,14H,3-6,8-9H2,1-2H3
InChIKeyFXGRCJXGSSUAJF-UHFFFAOYSA-N
XLogP2.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 114758603
N-[[1-(aminomethyl)cyclopentyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 115365860
N-(2-bromoethyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 62064291
N-[(3-hydroxyoxolan-3-yl)methyl]-2-methyl-1-propylimidazole-4-sulfonamide
CID 106102932
N-(2-hydroxyethyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 62065157
2-methyl-N-(2-methylpropyl)-1-propylimidazole-4-sulfonamide
CID 64592125
N-(4-bromo-2-methylbutyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 114295175
2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-1-propylimidazole-4-sulfonamide
CID 114466971
N-(3-amino-2,2-dimethylpropyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 115365923
1-ethyl-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylimidazole-4-sulfonamide
CID 115875744
2-[1-[(2-methyl-1-propylimidazol-4-yl)sulfonylamino]cyclobutyl]acetic acid
CID 79845001
1-ethyl-N-[(1-hydroxycyclopentyl)methyl]-2-methylimidazole-4-sulfonamide
CID 65113290

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide (CID 115456592) is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide is CCCn1cc(S(=O)(=O)NCC2(CBr)CC2)nc1C.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
The InChIKey is FXGRCJXGSSUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-3-6-16-7-11(15-10(16)2)19(17,18)14-9-12(8-13)4-5-12/h7,14H,3-6,8-9H2,1-2H3.
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-1-propylimidazole-4-sulfonamide is sourced from PubChem (CID 115456592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).